Delcey MG - Search Results

1

Toward a Computational Ecotoxicity Assay.

Kamerlin N, Delcey MG, Manzetti S, van der Spoel D. Kamerlin N, et al. Among authors: delcey mg. J Chem Inf Model. 2020 Aug 24;60(8):3792-3803. doi: 10.1021/acs.jcim.0c00574. Epub 2020 Jul 21. J Chem Inf Model. 2020. PMID: 32648756

2

Unravelling the mechanism of pH-regulation in dinoflagellate luciferase.

Kamerlin N, Delcey MG, Lindh R. Kamerlin N, et al. Among authors: delcey mg. Int J Biol Macromol. 2020 Dec 1;164:2671-2680. doi: 10.1016/j.ijbiomac.2020.08.071. Epub 2020 Aug 19. Int J Biol Macromol. 2020. PMID: 32822730 Free article.

3

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects.

Delcey MG, Couto RC, Sørensen LK, Fdez Galván I, Guo M, Lindh R, Lundberg M. Delcey MG, et al. J Chem Phys. 2020 Jul 14;153(2):024114. doi: 10.1063/5.0007833. J Chem Phys. 2020. PMID: 32668952

4

Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical.

Delcey MG, Lindh R, Linguerri R, Hochlaf M, Francisco JS. Delcey MG, et al. J Chem Phys. 2013 Jan 14;138(2):021105. doi: 10.1063/1.4775782. J Chem Phys. 2013. PMID: 23320661

5

Erratum: "Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states" [J. Chem. Phys. 141, 124116 (2014)].

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M. Pinjari RV, et al. Among authors: delcey mg. J Chem Phys. 2015 Feb 14;142(6):069901. doi: 10.1063/1.4908043. J Chem Phys. 2015. PMID: 25681943 No abstract available.

6

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M. Pinjari RV, et al. Among authors: delcey mg. J Chem Phys. 2014 Sep 28;141(12):124116. doi: 10.1063/1.4896373. J Chem Phys. 2014. PMID: 25273421

7

Analytical gradients of the state-average complete active space self-consistent field method with density fitting.

Delcey MG, Pedersen TB, Aquilante F, Lindh R. Delcey MG, et al. J Chem Phys. 2015 Jul 28;143(4):044110. doi: 10.1063/1.4927228. J Chem Phys. 2015. PMID: 26233110

8

Modern quantum chemistry with [Open]Molcas.

Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, Larsson ED, Lindh R, Lundberg M, Malmqvist PÅ, Nenov A, Norell J, Odelius M, Olivucci M, Pedersen TB, Pedraza-González L, Phung QM, Pierloot K, Reiher M, Schapiro I, Segarra-Martí J, Segatta F, Seijo L, Sen S, Sergentu DC, Stein CJ, Ungur L, Vacher M, Valentini A, Veryazov V. Aquilante F, et al. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150

9

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.

Delcey MG, Freitag L, Pedersen TB, Aquilante F, Lindh R, González L. Delcey MG, et al. J Chem Phys. 2014 May 7;140(17):174103. doi: 10.1063/1.4873349. J Chem Phys. 2014. PMID: 24811621

10

Parallelization of a multiconfigurational perturbation theory.

Vancoillie S, Delcey MG, Lindh R, Vysotskiy V, Malmqvist PÅ, Veryazov V. Vancoillie S, et al. Among authors: delcey mg. J Comput Chem. 2013 Aug 15;34(22):1937-48. doi: 10.1002/jcc.23342. Epub 2013 Jun 7. J Comput Chem. 2013. PMID: 23749386

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